N-{4-[(3'aR,6'aS)-4',6',12-trioxo-3'-(propan-2-yl)-3',3'a,4',5',6',6'a-hexahydro-2'H,12H-spiro[indolo[2,1-b]quinazoline-6,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]phenyl}acetamide

• ChemBase编号: 221441
• 分子式: C31H27N5O4
• 平均质量: 533.57718
• 单一同位素质量: 533.20630437
• SMILES: n12c(C3([C@@H]4[C@@H](C(=O)N(C4=O)c4ccc(NC(=O)C)cc4)C(N3)C(C)C)c3c2cccc3)nc2c(c1=O)cccc2
• Canonical SMILES: CC(=O)Nc1ccc(cc1)N1C(=O)[C@@H]2[C@H](C1=O)C1(NC2C(C)C)c2nc3ccccc3c(=O)n2c2c1cccc2
• InChI: InChI=1S/C31H27N5O4/c1-16(2)26-24-25(29(40)35(28(24)39)19-14-12-18(13-15-19)32-17(3)37)31(34-26)21-9-5-7-11-23(21)36-27(38)20-8-4-6-10-22(20)33-30(31)36/h4-16,24-26,34H,1-3H3,(H,32,37)/t24-,25-,26?,31?/m1/s1
• InChIKey: WYUAOZWPLYOBBN-XARMTZMGSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(3'aR,6'aS)-4',6',12-trioxo-3'-(propan-2-yl)-3',3'a,4',5',6',6'a-hexahydro-2'H,12H-spiro[indolo[2,1-b]quinazoline-6,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]phenyl}acetamide
• IUPAC传统名: N-{4-[(3'aR,6'aS)-3'-isopropyl-4',6',12-trioxo-2',3',3'a,6'a-tetrahydrospiro[indolo[2,1-b]quinazoline-6,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]phenyl}acetamide

登记号

• PubChem SID: 164277351
• PubChem CID: 42648812

理论计算性质

• Acid pKa: 12.093295
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4534746
• LogD (pH = 7.4): 2.9630735
• Log P: 3.194195
• 摩尔折射率: 149.872 cm^3
• 极化性: 56.405254 Å^3
• 极化表面积: 111.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds